ACCESSION: MSBNK-BAFG-CSL23111019255
RECORD_TITLE: Foramsulfuron; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Foramsulfuron
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₇H₂₀N₆O₇S
CH$EXACT_MASS: 452.1114
CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
CH$LINK: CAS 173159-57-4
CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.823 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 453.1187
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-014i-9000000000-525c5e85b594caef42c1
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  38.0122 1.1 63
  40.0279 1.4 81
  41.0123 0.6 34
  41.0359 1.5 87
  42.0317 0.9 52
  42.0445 0.6 34
  43.0396 2 116
  44.0606 0.7 40
  45.0436 0.4 23
  50.0259 1 58
  52.0285 1.5 87
  53.0128 0.8 46
  53.0241 0.7 40
  54.0444 0.5 29
  55.0396 1.3 75
  56.0238 3.7 214
  57.0547 0.9 52
  61.0172 0.6 34
  62.0248 0.9 52
  63.0331 5.1 296
  64.0279 1.8 104
  65.0245 10.7 621
  65.0487 11.7 679
  66.0322 0.8 46
  66.0435 0.7 40
  67.0154 2.1 121
  67.0389 0.5 29
  68.0237 3.6 209
  69.0072 4 232
  69.0184 10.3 598
  70.0384 1.1 63
  77.0482 1.9 110
  78.0433 5.4 313
  79.0509 0.8 46
  80.0584 1.8 104
  82.0386 0.8 46
  82.0502 0.7 40
  83.0336 17.2 999
  90.0435 1.1 63
  91.0505 1.5 87
  92.0373 0.5 29
  92.0598 1.3 75
  93.0179 12.9 749
  94.026 0.4 23
  94.0751 1.2 69
  105.0538 4.3 249
  109.0412 0.5 29
  110.0436 0.5 29
//